2-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid

C20H20N2O3S3 — CID 173459673

About 2-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid

2-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid (PubChem CID 173459673) has the molecular formula C20H20N2O3S3 and a molecular weight of 432.59 g/mol. Its IUPAC name is 2-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid
• PubChem CID: 173459673
• Molecular Formula: C20H20N2O3S3
• Molecular Weight: 432.59 g/mol
• Exact Mass: 432.06
• IUPAC Name: 2-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid
• SMILES: C=CCN1C(=O)C(=C(C=C2SCCN2CC)c2ccccc2C(=O)O)SC1=S
• InChI: InChI=1S/C20H20N2O3S3/c1-3-9-22-18(23)17(28-20(22)26)15(12-16-21(4-2)10-11-27-16)13-7-5-6-8-14(13)19(24)25/h3,5-8,12H,1,4,9-11H2,2H3,(H,24,25)
• InChIKey: AEVFZDPGHFUBJN-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.59
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid?

The IUPAC name of 2-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid (CID 173459673) is 2-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid.

What is the SMILES notation for 2-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid?

The canonical SMILES for 2-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid is C=CCN1C(=O)C(=C(C=C2SCCN2CC)c2ccccc2C(=O)O)SC1=S.

What is the InChIKey of 2-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid?

The InChIKey is AEVFZDPGHFUBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S3/c1-3-9-22-18(23)17(28-20(22)26)15(12-16-21(4-2)10-11-27-16)13-7-5-6-8-14(13)19(24)25/h3,5-8,12H,1,4,9-11H2,2H3,(H,24,25).

What are the key properties of 2-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid?

2-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid has a molecular weight of 432.59 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)-1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethyl]benzoic acid is sourced from PubChem (CID 173459673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).